1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxybutan-2-ol;N,N-diethyl-4-[8-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline

C51H64N4O5 — CID 159661177

IUPAC1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxybutan-2-ol;N,N-diethyl-4-[8-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline
SMILESCCC(COc1cccc2ccc(-c3ccc(N(CC)CC)cc3)nc12)OC1CCCCO1.CCC(O)COc1cccc2ccc(-c3ccc(N(CC)CC)cc3)nc12
InChIInChI=1S/C28H36N2O3.C23H28N2O2/c1-4-24(33-27-12-7-8-19-31-27)20-32-26-11-9-10-22-15-18-25(29-28(22)26)21-13-16-23(17-14-21)30(5-2)6-3;1-4-20(26)16-27-22-9-7-8-18-12-15-21(24-23(18)22)17-10-13-19(14-11-17)25(5-2)6-3/h9-11,13-18,24,27H,4-8,12,19-20H2,1-3H3;7-15,20,26H,4-6,16H2,1-3H3
InChIKeyMSVBVCCQCBHRDU-UHFFFAOYSA-N
MW813.10 g/mol
LogP11.35
Rot. Bonds18

About 1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxybutan-2-ol;N,N-diethyl-4-[8-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline

1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxybutan-2-ol;N,N-diethyl-4-[8-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline (PubChem CID 159661177) has the molecular formula C51H64N4O5 and a molecular weight of 813.10 g/mol. Its IUPAC name is 1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxybutan-2-ol;N,N-diethyl-4-[8-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline.

Molecular Properties

Compound Name1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxybutan-2-ol;N,N-diethyl-4-[8-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline
PubChem CID159661177
Molecular FormulaC51H64N4O5
Molecular Weight813.10 g/mol
Exact Mass812.49
IUPAC Name1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxybutan-2-ol;N,N-diethyl-4-[8-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline
SMILESCCC(COc1cccc2ccc(-c3ccc(N(CC)CC)cc3)nc12)OC1CCCCO1.CCC(O)COc1cccc2ccc(-c3ccc(N(CC)CC)cc3)nc12
InChIInChI=1S/C28H36N2O3.C23H28N2O2/c1-4-24(33-27-12-7-8-19-31-27)20-32-26-11-9-10-22-15-18-25(29-28(22)26)21-13-16-23(17-14-21)30(5-2)6-3;1-4-20(26)16-27-22-9-7-8-18-12-15-21(24-23(18)22)17-10-13-19(14-11-17)25(5-2)6-3/h9-11,13-18,24,27H,4-8,12,19-20H2,1-3H3;7-15,20,26H,4-6,16H2,1-3H3
InChIKeyMSVBVCCQCBHRDU-UHFFFAOYSA-N
XLogP11.35
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.10
LogP ≤ 511.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxybutan-2-ol;N,N-diethyl-4-[8-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline?
The IUPAC name of 1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxybutan-2-ol;N,N-diethyl-4-[8-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline (CID 159661177) is 1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxybutan-2-ol;N,N-diethyl-4-[8-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline.
What is the SMILES notation for 1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxybutan-2-ol;N,N-diethyl-4-[8-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline?
The canonical SMILES for 1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxybutan-2-ol;N,N-diethyl-4-[8-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline is CCC(COc1cccc2ccc(-c3ccc(N(CC)CC)cc3)nc12)OC1CCCCO1.CCC(O)COc1cccc2ccc(-c3ccc(N(CC)CC)cc3)nc12.
What is the InChIKey of 1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxybutan-2-ol;N,N-diethyl-4-[8-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline?
The InChIKey is MSVBVCCQCBHRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3.C23H28N2O2/c1-4-24(33-27-12-7-8-19-31-27)20-32-26-11-9-10-22-15-18-25(29-28(22)26)21-13-16-23(17-14-21)30(5-2)6-3;1-4-20(26)16-27-22-9-7-8-18-12-15-21(24-23(18)22)17-10-13-19(14-11-17)25(5-2)6-3/h9-11,13-18,24,27H,4-8,12,19-20H2,1-3H3;7-15,20,26H,4-6,16H2,1-3H3.
What are the key properties of 1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxybutan-2-ol;N,N-diethyl-4-[8-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline?
1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxybutan-2-ol;N,N-diethyl-4-[8-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline has a molecular weight of 813.10 g/mol, XLogP of 11.35, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxybutan-2-ol;N,N-diethyl-4-[8-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline is sourced from PubChem (CID 159661177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).